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Title: Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

In the last decade the ns 2 cations (e.g., Pb 2+ and Sn 2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprecedented performance in some cases, but they also appear to break new ground with their unexpected properties, such as extreme tolerance to defects. However, because of the relatively recent emergence of this class of materials, there remain many yet to be fully explored compounds. Here, we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain trends. Based on these calculations, we identify a subset consisting of three types of compounds that may be promising as solar absorbers, transparent conductors, and radiation detectors. Their electronic structure, connection to the crystal geometry, and impact on band-edge dispersion and carrier effective mass are discussed.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [1] ; ORCiD logo [3] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Jilin Univ., Changchun (China). Key Laboratory of Automobile Materials of MOE, State Key Laboratory of Superhard Materials, and College of Materials Science
  2. Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
  3. Arkansas State University, Jonesboro, AR (United States)
Publication Date:
Grant/Contract Number:
SC0001299
Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Research Org:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Oxyhalides
OSTI Identifier:
1430647